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Summary Geometry Related PDB entries

OYB

Summary

Name:	~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
Formula:	C17 H21 N7 O
Formal charge:	0
Formula weight:	339.395 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H21N7O/c1-25-14-8-6-13(7-9-14)24-16-15(22-23-24)10-19-17(21-16)20-12-4-2-11(18)3-5-12/h6-12H,2-5,18H2,1H3,(H,19,20,21)/t11-,12-
InChIKey	InChI	1.03	OYCSZJFCBXZCDD-HAQNSBGRSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)n2nnc3cnc(N[C@H]4CC[C@H](N)CC4)nc23
SMILES	CACTVS	3.385	COc1ccc(cc1)n2nnc3cnc(N[CH]4CC[CH](N)CC4)nc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)n2c3c(cnc(n3)NC4CCC(CC4)N)nn2
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)n2c3c(cnc(n3)NC4CCC(CC4)N)nn2

218500

數據於2024-04-17公開中

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